1,4-diheptadecafluorooctyl but-2-enedioate

• ChemBase编号: 94208
• 分子式: C20H2F34O4
• 平均质量: 952.1731888
• 单一同位素质量: 951.94101802
• SMILES: FC(C(C(C(C(C(C(C(OC(=O)/C=C/C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)/C=C/C(=O)OC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C20H2F34O4/c21-5(22,9(29,30)13(37,38)17(45,46)47)7(25,26)11(33,34)15(41,42)19(51,52)57-3(55)1-2-4(56)58-20(53,54)16(43,44)12(35,36)8(27,28)6(23,24)10(31,32)14(39,40)18(48,49)50/h1-2H
• InChIKey: OGBKVDKHMNTXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-diheptadecafluorooctyl but-2-enedioate
• IUPAC传统名: 1,4-diheptadecafluorooctyl but-2-enedioate
• 别名: BIs(perfluorooctyl) (2Z)-but-2-ene-1,4-dioate; Bis(perfluorooctyl) maleate

登记号

• MDL号: MFCD00078352
• PubChem SID: 162080863
• PubChem CID: 5702805

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 12.731723
• LogD (pH = 7.4): 12.731723
• Log P: 12.731723
• 摩尔折射率: 102.1916 cm^3
• 极化性: 39.90862 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant